3-(1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 329335
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)23-20-21-10-17(11-22-20)18(25)24-8-4-7-16(12-24)14-5-3-6-15(9-14)19(26)27/h3,5-6,9-11,13,16H,4,7-8,12H2,1-2H3,(H,26,27)(H,21,22,23)
• InChIKey: LKSJJTQTLFMYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-{1-[2-(isopropylamino)pyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.043372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80917
• LogD (pH = 7.4): -0.8556777
• Log P: 2.2794008
• 摩尔折射率: 104.8661 cm^3
• 极化性: 38.458256 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5